2-(2-{[methyl(thian-4-yl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 405995
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: c1(CN(C2CCSCC2)C)c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN(C1CCSCC1)C
• InChI: InChI=1S/C15H21NO3S/c1-16(13-6-8-20-9-7-13)10-12-4-2-3-5-14(12)19-11-15(17)18/h2-5,13H,6-11H2,1H3,(H,17,18)
• InChIKey: XFHQEIRXTULYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(thian-4-yl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl(thian-4-yl)amino]methyl}phenoxyacetic acid
• 别名: (2-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.54907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.646343
• LogD (pH = 7.4): -0.65354276
• Log P: -0.64391744
• 摩尔折射率: 81.6016 cm^3
• 极化性: 31.946072 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6